1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea

C19H29ClN4O2 — CID 42707392

IUPAC1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
SMILESCCC(C)C(NC(=O)Nc1cccc(Cl)c1)C(=O)N1CCN(CC)CC1
InChIInChI=1S/C19H29ClN4O2/c1-4-14(3)17(18(25)24-11-9-23(5-2)10-12-24)22-19(26)21-16-8-6-7-15(20)13-16/h6-8,13-14,17H,4-5,9-12H2,1-3H3,(H2,21,22,26)
InChIKeyXPZQMCCKYQXYHO-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.04
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea

1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea (PubChem CID 42707392) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
PubChem CID42707392
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Name1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
SMILESCCC(C)C(NC(=O)Nc1cccc(Cl)c1)C(=O)N1CCN(CC)CC1
InChIInChI=1S/C19H29ClN4O2/c1-4-14(3)17(18(25)24-11-9-23(5-2)10-12-24)22-19(26)21-16-8-6-7-15(20)13-16/h6-8,13-14,17H,4-5,9-12H2,1-3H3,(H2,21,22,26)
InChIKeyXPZQMCCKYQXYHO-UHFFFAOYSA-N
XLogP3.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 112760065
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea
CID 42704032
[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 9183309
1-(3-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
CID 42704037
methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate
CID 4906658
1-(3-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]urea
CID 112504926
4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 4675891
1-(3-chlorophenyl)-3-(3-oxopentan-2-yl)urea
CID 64993875
2,4-dichloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 134016848
1-(2,3-dichlorophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
CID 42704038
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea (CID 42707392) is 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea is CCC(C)C(NC(=O)Nc1cccc(Cl)c1)C(=O)N1CCN(CC)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea?
The InChIKey is XPZQMCCKYQXYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-4-14(3)17(18(25)24-11-9-23(5-2)10-12-24)22-19(26)21-16-8-6-7-15(20)13-16/h6-8,13-14,17H,4-5,9-12H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea?
1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea has a molecular weight of 380.92 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 42707392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).